(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-[3-(trifluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 810197
• Molecular Formular: C15H18F3NO5
• Molecular Mass: 349.3023296
• Monoisotopic Mass: 349.11370734
• SMILES: C(=O)(C[C@@H](c1cc(ccc1)OC(F)(F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](c1cccc(c1)OC(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H18F3NO5/c1-14(2,3)24-13(22)19-11(8-12(20)21)9-5-4-6-10(7-9)23-15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1
• InChIKey: LLCTUCWNGPRHRU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-[3-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
• Synonyms: (S)-3-TERT-BUTOXYCARBONYLAMINO-3-(3-TRIFLUOROMETHOXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.2679677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5424023
• LogD (pH = 7.4): 0.8109026
• Log P: 3.7969863
• Molar Refractivity: 72.9289 cm^3
• Polarizability: 29.531351 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%